1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide

C12H18N2O2S — CID 61123709

IUPAC1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide
SMILESNC(=S)C1(N2C(=O)CCCCC2=O)CCCC1
InChIInChI=1S/C12H18N2O2S/c13-11(17)12(7-3-4-8-12)14-9(15)5-1-2-6-10(14)16/h1-8H2,(H2,13,17)
InChIKeyRVPALEUJFMGBMM-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.51
Rot. Bonds2

About 1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide

1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide (PubChem CID 61123709) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide.

Molecular Properties

Compound Name1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide
PubChem CID61123709
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide
SMILESNC(=S)C1(N2C(=O)CCCCC2=O)CCCC1
InChIInChI=1S/C12H18N2O2S/c13-11(17)12(7-3-4-8-12)14-9(15)5-1-2-6-10(14)16/h1-8H2,(H2,13,17)
InChIKeyRVPALEUJFMGBMM-UHFFFAOYSA-N
XLogP1.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide?
The IUPAC name of 1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide (CID 61123709) is 1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide.
What is the SMILES notation for 1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide?
The canonical SMILES for 1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide is NC(=S)C1(N2C(=O)CCCCC2=O)CCCC1.
What is the InChIKey of 1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide?
The InChIKey is RVPALEUJFMGBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c13-11(17)12(7-3-4-8-12)14-9(15)5-1-2-6-10(14)16/h1-8H2,(H2,13,17).
What are the key properties of 1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide?
1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide has a molecular weight of 254.35 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dioxoazepan-1-yl)cyclopentane-1-carbothioamide is sourced from PubChem (CID 61123709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).